Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240651
Preview
| Coordinates | 2240651.cif |
|---|---|
| Structure factors | 2240651.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl] ferrocene-1,1'-dicarboxylate |
|---|---|
| Formula | C32 H24 Fe N2 O4 |
| Calculated formula | C32 H24 Fe N2 O4 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)Oc1ccc(n2cccc2)cc1)C(=O)Oc1ccc(n2cccc2)cc1 |
| Title of publication | Crystal structure of bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl] ferrocene-1,1'-dicarboxylate: a potential chemotherapeutic drug |
| Authors of publication | Pérez, Wanda I.; Rheingold, Arnold L.; Meléndez, Enrique |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 536 - 539 |
| a | 10.6386 ± 0.0015 Å |
| b | 7.3948 ± 0.001 Å |
| c | 30.554 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2403.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240651.cif 2240651.hkl |
| 136441 | 2015-05-13 | cif/ hkl/ Adding structures of 2240651 via cif-deposit CGI script. |
2240651.cif 2240651.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.